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Number of items: 37.

Frantz, D K; Linden, A; Baldridge, K K; Siegel, J S (2012). Molecular Spur Gears Comprising Triptycene Rotators and Bibenzimidazole-Based Stators. Journal of the American Chemical Society, 134(3):1528-1535.

Bauert, T; Baldridge, K K; Siegel, J S; Ernst, K H (2011). Surface-assisted bowl-in-bowl stacking of nonplanar aromatic hydrocarbons. Chemical Communications, 47(28):7995-7997.

Bandera, D; Baldridge, K K; Linden, A; Dorta, R; Siegel, J S (2011). Stereoselective coordination of c5-symmetric corannulene derivatives with an enantiomerically pure rh(i)nbd* metal complex. Angewandte Chemie Internationale Edition, 123(4):895-897.

Romanato, P; Duttwyler, S; Linden, A; Baldridge, K K; Siegel, J S (2011). Competition between π-arene and lone-pair halogen coordination of silylium ions? Journal of the American Chemical Society, 133(31):11844-11846.

Zoppi, L; Martin-Samos, L; Baldridge, K K (2011). Effect of molecular packing on corannulene-based materials electroluminescence. Journal of the American Chemical Society, 133(35):14002-14009.

Bauert, T; Zoppi, L; Koller, G; Garcia, A; Baldridge, K K; Ernst, K H (2011). Large induced interface dipole moments without charge transfer: Buckybowls on metal surfaces. Journal of Physical Chemistry Letters, 2(21):2805-2809.

Allemann, O; Duttwyler, S; Romanato, P; Baldridge, K K; Siegel, J S (2011). Proton-catalyzed, silane-fueled Friedel-Crafts coupling of fluoroarenes. Science, 332(6029):574-577.

Peverati, R; Macrina, M; Baldridge, K K (2010). Assessment of DFT and DFT-D for potential energy surfaces of rare gas trimers - implementation and analysis of functionals and extrapolation procedures. Journal of Chemical Theory and Computation, 6(7):1951-1965.

Dahl, R; Baldridge, K K; Finney, N S (2010). Efficient access to aminomannoside derivatives via formal [2+2] cycloaddition of triazolinediones and tri-O-acetyl-D-glucal. Synthesis, (13):2292-2296.

Malashikhin, S A; Baldridge, K K; Finney, N S (2010). Efficient discovery of fluorescent chemosensors based on a biarylpyridine scaffold. Organic Letters, 12(5):940-943.

Karim, A K; Linden, A; Baldridge, K K; Siegel, J S (2010). Symmetry and polar-π effects on the dynamics of enshrouded aryl-alkyne molecular rotors. Chemical Science, 1(1):102-110.

Baldridge, K K; Hardcastle, K I; Seiders, T J; Siegel, J S (2010). Synthesis, structure and properties of decakis(phenylthio)corannulene. Organic & Biomolecular Chemistry, 8(1):53-55.

Peverati, R; Baldridge, K K (2009). Implementation and optimization of DFT-D/COSab with respect to basis set and functional: Application to polar processes of furfural derivatives in solution. Journal of Chemical Theory and Computation, 5(10):2772-2786.

Grässlin, A; Amoreira, C; Baldridge, K K; Robinson, J A (2009). Thermodynamic and computational studies on the binding of p53-derived peptides and peptidomimetic inhibitors to HDM2. ChemBioChem, 10(8):1360-1368.

Duttwyler, S; Zhang, Y; Linden, A; Reed, C A; Baldridge, K K; Siegel, J S (2009). Synthesis and crystal structure of a silyl-stabilized allyl cation formed by disruption of an arene by a protonation-hydrosilylation sequence. Angewandte Chemie Internationale Edition, 48(21):3787-3790.

Ramdas, T; Egan, G K; Abramson, D; Baldridge, K K (2009). ERI sorting for emerging processor architectures. Computer Physics Communications, 180(8):1221-1229.

Wu, Y T; Tai, C C; Lin, W C; Baldridge, K K (2009). 1,3,4,6,7,9-Hexamethylbenzo[1,2-c:3,4-c’:5,6-c’’]trithiophene: a twisted heteroacene. Organic & Biomolecular Chemistry, 7(13):2748-2755.

Peverati, R; Siegel, J S; Baldridge, K K (2009). Ab initio quantum chemical computations of substituent effects on triaziridine strain energy and heat of formation. Physical Chemistry Chemical Physics (PCCP), 11(14):2387-2395.

Frantz, D K; Baldridge, K K; Siegel, J S (2009). Application of structural principles to the design of triptycene-based molecular gears with parallel axes. CHIMIA International Journal for Chemistry, 63(4):201-204.

Rahanyan, N; Linden, A; Baldridge, K K; Siegel, J S (2009). Diels–Alder reactions of 3,6-disubstituted 1,2,4,5-tetrazines. Synthesis and X-ray crystal structures of diazafluoranthene derivatives. Organic & Biomolecular Chemistry, 7(10):2082-2092.

Klosterman, J K; Baldridge, K K; Siegel, J S (2009). Photophysics of manisyl-substituted 2-pyridin-2-yl-1,10-phenanthrolines. Dual emission dependent on structure and solvent. Physical Chemistry Chemical Physics (PCCP), 11(26):5408-5415.

Merz, L; Parschau, M; Zoppi, L; Baldridge, K K; Siegel, J; Ernst, K H (2009). Reversible phase transitions in a buckybowl monolayer. Angewandte Chemie Internationale Edition, 48(11):1966-1969.

Frantz, D K; Sullivan, A A; Yasui, Y; Linden, A; Baldridge, K K; Siegel, J S (2009). Synthesis, X-ray crystal structures, and computational studies of 1,1’-bridged 4,4’-diaryl-2,2’-bibenzimidazoles: novel building blocks for supramolecular structures. Organic & Biomolecular Chemistry, 7(11):2347-2352.

Bala, P; Baldridge, K K; Benfenati, E; Casalegno, M; Maran, U; Miroslaw, L; Ostropytskyy, V; Rasch, K; Sild, S; Schöne, R; Williams, N (2009). UNICORE – a middleware for Life Sciences grids. In: Cannataro, M. Handbook of research on computational GRID technologies for Life sciences, biomedicine and healthcare. Hershey, PA, US: IGI Global, .-..

Peverati, R; Baldridge, K K (2008). Implementation and optimization of DFT-D with respect to basis set and functional for Study of Dispersion Interactions in Nanoscale Aromatic Hydrocarbons. Journal of Chemical Theory and Computation, 4(12):2030-2048.

Ramdas, T; Egan, G; Abramson, D; Baldridge, K K (2008). Uniting extrinsic vectorization and shell structure for efficient SIMD evaluation of Electron Repulsion Integrals. Chemical Physics, 349(1-3):147-157.

Ramdas, T; Egan, G; Abramson, D; Baldridge, K K (2008). On ERI Sorting for SIMD Execution of Large-Scale Hartree-Fock SCF. Computer Physics Communications, 178(11):817-834.

Baldridge, K K; Schmidt, M W (2008). Mark S. Gordon. Theoretical Chemistry Accounts, 120(1-3):1-4.

Baldridge, K K; Siegel, J S (2008). Quantum Chemical Prediction of the 13C NMR Shifts in Alkyl and Chlorocorannulenes: Correction of Chlorine Effects. Theoretical Chemistry Accounts, 120(1-3):95-106.

Ramdas, T; Egan, G; Abramson, D; Baldridge, K K (2008). Towards a special-purpose computer for Hartree-Fock computations. Theoretical Chemistry Accounts, 120(1-3):133-153.

Duttwyler, S; Do, Q Q; Linden, A; Baldridge, K K; Siegel, J S (2008). Synthesis of 2,6-diarylphenyldimethylsilyl cations: polar-pi distribution of cation character. Angewandte Chemie Internationale Edition, 47(9):1719-1722.

Lemieux, V; Spantulescu, M D; Baldridge, K K; Branda, N R (2008). Modulating the Lewis acidity of boron using a photoswitch. Angewandte Chemie Internationale Edition, 47(27):5034-5037.

Wu, Y T; Bandera, D; Maag, R; Linden, A; Baldridge, K K; Siegel, J S (2008). Multiethynyl corannulenes: synthesis, structure, and properties. Journal of the American Chemical Society, 130(32):10729-10739.

Onuchic, J N; Kobayashi, C; Baldridge, K K (2008). Quantum tunneling in biological reactions: the interplay between theory and experiments. Journal of the Brazilian Chemical Society, 19(2):206-210.

Holland, R L; Bunker, K D; Chen, C H; DiPasquale, A G; Rheingold, A L; Baldridge, K K; O'Connor, J M (2008). Reactions of a metallacyclobutene complex with alkenes. Journal of the American Chemical Society, 130(31):10093-10095.

Hayama, T; Baldridge, K K; Wu, Y T; Linden, A; Siegel, J S (2008). Steric isotope effects gauged by the bowl-inversion barrier in selectively deuterated pentaarylcorannulenes. Journal of the American Chemical Society, 130(5):1583-1591.

Cozzi, F; Annunziata, R; Benaglia, M; Baldridge, K K; Aguirre, G; Estrada, J; Sritana-Anant, Y; Siegel, J S (2008). Through-space interactions between parallel-offset arenes at the van der Waals distance: 1,8-diarylbiphenylene syntheses, structure and QM computations. Physical Chemistry Chemical Physics (PCCP), 10(19):2686-2694.

This list was generated on Tue Sep 19 20:07:51 2017 CEST.